5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one

C30H32Cl3N5O2 — CID 23532742

About 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one (PubChem CID 23532742) has the molecular formula C30H32Cl3N5O2 and a molecular weight of 600.98 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one.

Molecular Properties

• Compound Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one
• PubChem CID: 23532742
• Molecular Formula: C30H32Cl3N5O2
• Molecular Weight: 600.98 g/mol
• Exact Mass: 599.16
• IUPAC Name: 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one
• SMILES: CN(C)CCN1CCN(CC(=O)c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
• InChI: InChI=1S/C30H32Cl3N5O2/c1-35(2)10-11-36-12-14-37(15-13-36)19-28(39)20-16-22(21-6-3-4-7-24(21)31)23-18-34-30(40)38(27(23)17-20)29-25(32)8-5-9-26(29)33/h3-9,16-17H,10-15,18-19H2,1-2H3,(H,34,40)
• InChIKey: JSWIQBDIZINGAU-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 59.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.98
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one?

The IUPAC name of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one (CID 23532742) is 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one.

What is the SMILES notation for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one?

The canonical SMILES for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one is CN(C)CCN1CCN(CC(=O)c2cc(-c3ccccc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.

What is the InChIKey of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one?

The InChIKey is JSWIQBDIZINGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl3N5O2/c1-35(2)10-11-36-12-14-37(15-13-36)19-28(39)20-16-22(21-6-3-4-7-24(21)31)23-18-34-30(40)38(27(23)17-20)29-25(32)8-5-9-26(29)33/h3-9,16-17H,10-15,18-19H2,1-2H3,(H,34,40).

What are the key properties of 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one?

5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one has a molecular weight of 600.98 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-chlorophenyl)-1-(2,6-dichlorophenyl)-7-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]acetyl]-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).